N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C15H20F3N3O3 — CID 111142882

IUPACN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)C1CC2CCC1O2)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-21-7-6-20-13(21)14(23,15(16,17)18)4-5-19-12(22)10-8-9-2-3-11(10)24-9/h6-7,9-11,23H,2-5,8H2,1H3,(H,19,22)
InChIKeyYJFFXVBAZCLVSF-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.24
Rot. Bonds5

About N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 111142882) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID111142882
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC NameN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)C1CC2CCC1O2)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-21-7-6-20-13(21)14(23,15(16,17)18)4-5-19-12(22)10-8-9-2-3-11(10)24-9/h6-7,9-11,23H,2-5,8H2,1H3,(H,19,22)
InChIKeyYJFFXVBAZCLVSF-UHFFFAOYSA-N
XLogP1.24
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-hydroxycyclohexanecarboxamide
CID 91783565
cis-3-hydroxy-N-[(1-propyl-1H-imidazol-2-yl)methyl]cyclohexanecarboxamide
CID 91788745
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[1-(oxolan-2-yl)propyl]butanamide
CID 109491553
4,4,4-trifluoro-3-hydroxy-N-[2-(hydroxymethyl)cyclohexyl]-3-(1-methylimidazol-2-yl)butanamide
CID 109870019
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(oxan-2-yl)ethyl]butanamide
CID 110024063
N-(2-cyclopentyl-2-hydroxyethyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111426224
2-(1-hydroxycyclopentyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 111430738
4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxycyclopentyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 111471486
4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 111485649
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ylmethyl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128004978
N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128201658
4,4-difluoro-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclohexane-1-carboxamide
CID 128986223

Frequently Asked Questions

What is the IUPAC name of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 111142882) is N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1ccnc1C(O)(CCNC(=O)C1CC2CCC1O2)C(F)(F)F.
What is the InChIKey of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YJFFXVBAZCLVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-21-7-6-20-13(21)14(23,15(16,17)18)4-5-19-12(22)10-8-9-2-3-11(10)24-9/h6-7,9-11,23H,2-5,8H2,1H3,(H,19,22).
What are the key properties of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 347.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 111142882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).